5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

C18H20ClN3O3 — CID 118863773

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(Cl)cc2)c2c(=O)n(CCCO)c(=O)n(C)c12
InChIInChI=1S/C18H20ClN3O3/c1-12-10-21(11-13-4-6-14(19)7-5-13)16-15(12)20(2)18(25)22(17(16)24)8-3-9-23/h4-7,10,23H,3,8-9,11H2,1-2H3
InChIKeyXIPZPRABMHQBIB-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.89
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 118863773) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID118863773
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(Cl)cc2)c2c(=O)n(CCCO)c(=O)n(C)c12
InChIInChI=1S/C18H20ClN3O3/c1-12-10-21(11-13-4-6-14(19)7-5-13)16-15(12)20(2)18(25)22(17(16)24)8-3-9-23/h4-7,10,23H,3,8-9,11H2,1-2H3
InChIKeyXIPZPRABMHQBIB-UHFFFAOYSA-N
XLogP1.89
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorobenzyl)-6-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 118863775
5-(4-chlorobenzyl)-7-(3-chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 118863789
6-(4-chlorobenzyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 753671
6-benzyl-5-(4-chlorophenyl)-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
CID 1249969
6-[(4-Chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10043210
6-[(2-Chlorophenyl)methyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 10382952
6-Butyl-5-(4-chlorophenyl)-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 16013290
5-(2-Chlorophenyl)-6-[(4-chlorophenyl)methyl]-1,3-dimethyl-1H,2H,3H,4H,6H-pyrrolo[3,4-D]pyrimidine-2,4-dione
CID 16013295
6-[2-(3-Chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71561478
6-[2-(4-Chlorophenyl)ethynyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71561479
6-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 71562928
9-Deaza-CSC
CID 71563049

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 118863773) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1cn(Cc2ccc(Cl)cc2)c2c(=O)n(CCCO)c(=O)n(C)c12.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XIPZPRABMHQBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12-10-21(11-13-4-6-14(19)7-5-13)16-15(12)20(2)18(25)22(17(16)24)8-3-9-23/h4-7,10,23H,3,8-9,11H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 361.83 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).